<p>For the gas-phase standard state, the solute at 1.0 M density and at 300 K was used. Standard statistical thermodynamics relations were utilized for evaluating Gibbs Free energies.</p
Department of Chemistry, Raja Rammohun Roy Mahavidyalaya, Hooghly, West Bengal, India E-mail : rbsal...
This work provides a curated database of experimental and calculated hydration free energies for sma...
International audienceThe Gibbs energy of solvation measures the affinity of a solute for its solven...
Accurate experimental values for the free energies of hydration, or the free energies of solvation, ...
Accurate experimental values for the free energies of hydration, or the free energies of solvation, ...
ABSTRACT: Accurate prediction of hydration free energies is a key objective of any free energy metho...
The combination of statistical perturbation theory and Monte Carlo method to calculate free energy o...
Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate m...
Solvation free energies can now be calculated precisely from molecular simulations, providing a valu...
Free energy calculations play an essential role in the study of physical transformations and chemica...
We present a new strategy to estimate the temperature‐dependent vapor–liquid equilibria and solvatio...
This work introduces a model, solvation model 6 with temperature dependence (SM6T), to predict the t...
Gas hydrates is shorthand for clathrate hydrates of natural gas, which are solid, crystalline molecu...
An implicit solvent model described by a non-simple dielectric medium is used for the prediction of ...
Molecular Density Functional Theory (MDFT) offers an efficient implicit-solvent method to estimate m...
Department of Chemistry, Raja Rammohun Roy Mahavidyalaya, Hooghly, West Bengal, India E-mail : rbsal...
This work provides a curated database of experimental and calculated hydration free energies for sma...
International audienceThe Gibbs energy of solvation measures the affinity of a solute for its solven...
Accurate experimental values for the free energies of hydration, or the free energies of solvation, ...
Accurate experimental values for the free energies of hydration, or the free energies of solvation, ...
ABSTRACT: Accurate prediction of hydration free energies is a key objective of any free energy metho...
The combination of statistical perturbation theory and Monte Carlo method to calculate free energy o...
Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate m...
Solvation free energies can now be calculated precisely from molecular simulations, providing a valu...
Free energy calculations play an essential role in the study of physical transformations and chemica...
We present a new strategy to estimate the temperature‐dependent vapor–liquid equilibria and solvatio...
This work introduces a model, solvation model 6 with temperature dependence (SM6T), to predict the t...
Gas hydrates is shorthand for clathrate hydrates of natural gas, which are solid, crystalline molecu...
An implicit solvent model described by a non-simple dielectric medium is used for the prediction of ...
Molecular Density Functional Theory (MDFT) offers an efficient implicit-solvent method to estimate m...
Department of Chemistry, Raja Rammohun Roy Mahavidyalaya, Hooghly, West Bengal, India E-mail : rbsal...
This work provides a curated database of experimental and calculated hydration free energies for sma...
International audienceThe Gibbs energy of solvation measures the affinity of a solute for its solven...
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